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SMILES stringlengths 10 140 ⌀ | Molecule Name stringlengths 15 20 ⌀ | Target Name stringclasses 3
values | Type stringclasses 2
values | label float64 0 1 ⌀ | LF_score float64 -13.7 0 ⌀ | GN_score float64 -16.23 34.6 ⌀ | DD_score float64 -7.55 1.09 ⌀ | RMSD_Energy float64 -30.15 99 ⌀ | __index_level_0__ int64 82.6k 194k ⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC[C@@H](c1nnc(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1)[NH+](C)C | C15126093_decoy | MK14 | Decoy | 0 | -8.43501 | -5.02 | -3.46 | -4.762424 | 162,788 |
CCC(C)(C)[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC)c2O)N3)C1 | C04554553_decoy | MK14 | Decoy | 0 | -9.21585 | -4.49 | -2.09 | -3.722376 | 171,263 |
Cc1nc(C(C)(C)C)sc1[C@H](C)[NH2+]C(C)(C)C(N)=O | C40674736_decoy | MK14 | Decoy | 0 | -5.99025 | -3.73 | -1.29 | -2.803906 | 159,185 |
O=C(CCS[C@@H]1CCc2ccccc2NC1=O)Nc1cccc2ncccc12 | C12390630_decoy | MK14 | Decoy | 0 | -6.96473 | -5.34 | -1.64 | -4.058028 | 169,335 |
CC1=C2C(=O)N=C([C@@H](C)OC(=O)c3cc(Br)ccc3O)N=C2S[C@@H]1C | C44657038_decoy | MK14 | Decoy | 0 | -6.618 | -5.47 | -2.27 | -3.175731 | 189,956 |
CC[C@H]([NH3+])[C@@H](c1ccc(F)cc1)[NH+](C)Cc1csc(C)n1 | C44595093_decoy | CXCR4 | Decoy | 0 | -8.07875 | -6.58 | -1.68 | -8.493592 | 83,011 |
Cc1ccc(NC(=O)CN2C(=O)/C(=N/NC(=O)c3cc([N+](=O)[O-])ccc3[O-])c3ccccc32)cc1 | C13576890_decoy | MK14 | Decoy | 0 | -6.6352 | -7.98 | -4 | -4.186625 | 186,517 |
Cc1ccc(-c2nc(C[NH+](C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)co2)c(C)c1 | C29976206_decoy | MK14 | Decoy | 0 | -8.46581 | -5.38 | -2.56 | -4.159004 | 174,493 |
C=CCC[C@H](O)C[NH+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 | C36303680_decoy | MK14 | Decoy | 0 | -6.98628 | -4.27 | -3.19 | -3.511525 | 167,300 |
O=C(CC[C@@H]1Cc2ccccc2NC1=O)NNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 | C14279936_decoy | MK14 | Decoy | 0 | -6.34683 | -6.05 | -2.43 | -3.567351 | 177,790 |
COc1ccc(C(=O)Oc2ccc([C@@H]3N=C(O)c4c(sc5c4CC[NH+](C)C5)N3)cc2)cc1 | C33168182_decoy | WEE1 | Decoy | 0 | -9.07771 | -9.49 | -1.04 | -7.123072 | 113,067 |
O=C(NC[C@@H]1CCCO1)C1=C(Br)C2=N[C@@H](c3ccccc3)C[C@H](C(F)(F)F)N2N1 | C13387839_decoy | WEE1 | Decoy | 0 | -9.06065 | -6.4 | -1.07 | -5.742923 | 115,195 |
CCN(C(=O)c1ccc2c(c1)CCC2)c1ccnc(N[C@@H](C)c2ccccc2)n1 | CHEMBL1091260_active | MK14 | Active | 1 | -8.32688 | -5.62 | -2.27 | -4.351259 | 157,666 |
Cc1c(C(=O)N2c3ccc(F)cc3CC[C@H]2C)oc2c1/C(=N/NC(N)=[NH2+])CC(C)(C)C2 | C39855946_decoy | MK14 | Decoy | 0 | -7.56566 | -6.8 | -1.2 | -3.941824 | 160,705 |
Cc1ccccc1Cc1c(C)nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O | C09614656_decoy | MK14 | Decoy | 0 | -7.42914 | -6.2 | -4.06 | -4.492134 | 160,023 |
COc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)O[C@@H]1CCC[C@H](C)C1 | C01201176_decoy | MK14 | Decoy | 0 | -5.67818 | -5.92 | -3.75 | -3.268416 | 161,396 |
C[C@H]([NH3+])[C@H](Sc1nnc2ccccn12)c1ccc(Br)s1 | C61406260_decoy | MK14 | Decoy | 0 | -7.58748 | -4.19 | -0.55 | -3.254773 | 173,656 |
CCC[NH+](CC1CC1)[C@H](C[NH3+])c1ccc(OC)c(Br)c1 | C48991448_decoy | CXCR4 | Decoy | 0 | -9.16834 | -6.34 | -1.28 | -10.242841 | 82,962 |
NC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1 | C64169694_decoy | CXCR4 | Decoy | 0 | -8.28527 | -10.67 | -0.52 | -8.95663 | 83,280 |
COc1ccc([C@H]2C3=C([NH+]=C4N=C(SC)NN42)c2ccccc2O[C@H]3c2cccc(OC)c2)cc1 | C02372997_decoy | MK14 | Decoy | 0 | -4.50875 | -5.66 | -3.5 | -2.858572 | 164,944 |
COC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@@H](c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21 | C04884131_decoy | MK14 | Decoy | 0 | -6.98388 | -5.02 | -1.09 | -3.353347 | 179,874 |
COC(=O)[C@@H]1C(=O)C2C(=NC(C)=C(C(=O)OC3CCCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)C[C@@H]1C | C12384773_decoy | MK14 | Decoy | 0 | -7.29886 | -4.86 | -3.31 | -3.511916 | 170,346 |
COCC[NH+]1CCC[C@]2(CC[NH+](C3CCCCCCC3)C2)C1 | C12074249_decoy | CXCR4 | Decoy | 0 | -8.31712 | -7.31 | -0.14 | -8.151075 | 83,840 |
COc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1 | C06887625_decoy | MK14 | Decoy | 0 | -8.54058 | -6.45 | -1.17 | -5.601843 | 186,846 |
CCOC(=O)C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1 | C14943642_decoy | MK14 | Decoy | 0 | -6.98348 | -5.24 | -0.91 | -3.682301 | 162,330 |
Cc1cc(-n2cnnn2)cc(C)c1S(=O)(=O)N1CCc2ccccc21 | C04727384_decoy | MK14 | Decoy | 0 | -6.17511 | -5.78 | -2.08 | -3.718962 | 171,781 |
CCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1 | C14654056_decoy | MK14 | Decoy | 0 | -9.89034 | -6.2 | -1.71 | -5.000955 | 178,642 |
Cc1ccc(-c2nnc(SCC(=O)Nc3c(Br)cc(C)cc3Br)n2N)cc1 | C02377007_decoy | WEE1 | Decoy | 0 | -9.22421 | -7.29 | -1.89 | -7.286712 | 114,360 |
CC(=O)Nc1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])cc1 | C04155831_decoy | WEE1 | Decoy | 0 | -7.20597 | -9.5 | -1.35 | -12.205998 | 112,522 |
N#Cc1cc2c(nc1SC[C@]1(O)CCCc3ccccc31)CCCC2 | C01119130_decoy | MK14 | Decoy | 0 | -7.82633 | -4.57 | -1.76 | -3.262433 | 157,978 |
O=C1OC(c2cccc3ccccc23)=N/C1=C/c1ccc(Cl)cc1 | C05175742_decoy | MK14 | Decoy | 0 | -9.13115 | -9.2 | -2.94 | -7.859901 | 187,577 |
CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(OC(C)=O)c(OC)c1)N2 | C36557241_decoy | MK14 | Decoy | 0 | -8.38278 | -6.91 | -2.73 | -5.454946 | 180,403 |
COc1csc([C@@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@@]5(C)[C@@H]4CC[C@@]32C)n1 | C17219446_decoy | MK14 | Decoy | 0 | -8.01778 | -4.33 | -2.48 | -3.943053 | 172,243 |
C/C(=N\Nc1nc(SCC(=O)NC2CCCCC2)n[nH]1)C12CC3CC(CC(C3)C1)C2 | C20837392_decoy | MK14 | Decoy | 0 | -8.15371 | -6.68 | -4.97 | -4.853024 | 190,442 |
Cc1ccc2c(c1)=[NH+][C@@H]([C@H](C)c1ccc(CC(C)C)cc1)[NH+]=2 | C63221911_decoy | CXCR4 | Decoy | 0 | -8.30701 | -8.18 | -1.25 | -7.889744 | 83,869 |
COc1cccc2sc(N(CC[NH+](C)C)C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc12 | C38847373_decoy | WEE1 | Decoy | 0 | -9.87117 | -9.18 | -3.56 | -10.099461 | 111,985 |
CC(C)=CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 | C63304988_decoy | MK14 | Decoy | 0 | -7.75705 | -4.95 | -0.99 | -4.610432 | 178,866 |
Cc1cc(C)c2[nH]c(C(=O)N3CCC(n4nccc4NC(=O)C4CC4)CC3)c(C)c2c1 | C12314999_decoy | WEE1 | Decoy | 0 | -8.0947 | -9.18 | -3.6 | -7.391912 | 110,934 |
[NH2+]=C(NCCCc1c[nH]cn1)NCC[C@H](c1ccccn1)c1ccccc1Cl | C13816127_decoy | MK14 | Decoy | 0 | -7.79705 | -5.17 | -4.5 | -4.088692 | 183,638 |
CSc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@@H]4COc5ccccc5O4)ccc32)cc1 | C38700682_decoy | WEE1 | Decoy | 0 | -9.83246 | -10.78 | -1.1 | -8.774872 | 113,343 |
CCCCC(=O)N(C1CCCCC1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(O)c(OC)c1 | C36493752_decoy | MK14 | Decoy | 0 | -6.75355 | -6.2 | -4.7 | -3.960846 | 181,947 |
CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O | C12942330_decoy | MK14 | Decoy | 0 | -6.94937 | -7.61 | -1.39 | -5.13247 | 192,887 |
CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH+]4CCc5sccc5C4)CC3)cc2)CC1 | C15004334_decoy | CXCR4 | Decoy | 0 | -9.96733 | -9.31 | -3.78 | -7.432632 | 85,193 |
Cc1ccc(-c2csc(NC(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)n2)c(C)c1 | C29279380_decoy | MK14 | Decoy | 0 | -6.31632 | -5.86 | -2.52 | -3.104821 | 173,998 |
COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C2CCCCCC2)c1 | C39230570_decoy | MK14 | Decoy | 0 | -6.527 | -5.67 | -2.38 | -4.155559 | 165,506 |
Cc1sc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c(C#N)c1C | C14271469_decoy | MK14 | Decoy | 0 | -7.32647 | -4.66 | -0.76 | -3.398404 | 169,181 |
CCOC(=O)N1CCc2c(sc(NC(=O)C[NH+]3CCC(C)CC3)c2C(=O)Nc2ccccc2C)C1 | C08918707_decoy | WEE1 | Decoy | 0 | -9.15475 | -7.01 | -3.52 | -7.383054 | 112,105 |
O=S(=O)(/N=C1\[NH+]=c2ccccc2=[NH+][C@@H]1Cl)c1ccc(Cl)s1 | C39016643_decoy | CXCR4 | Decoy | 0 | -8.63001 | -6.99 | -2.33 | -7.410291 | 83,597 |
CCOC(=O)CCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(S(N)(=O)=O)ccc21 | C09581681_decoy | MK14 | Decoy | 0 | -8.54995 | -5.45 | -1.69 | -4.770387 | 184,631 |
C[C@@H]1CCc2c(sc3nc(C[NH+]4CCOCC4)nc(NCc4ccc(-n5cccn5)nc4)c23)C1 | C09316224_decoy | MK14 | Decoy | 0 | -9.09345 | -5.75 | -1.96 | -4.176492 | 183,126 |
O=C(NNC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccccc1O | C18056945_decoy | MK14 | Decoy | 0 | -8.86493 | -6.61 | -1.2 | -5.556175 | 176,565 |
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)c(OC)c2)C3)cc1Br | C21222691_decoy | MK14 | Decoy | 0 | -8.36902 | -4.32 | -1.81 | -3.66788 | 180,941 |
CC(C)NC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 | C33006930_decoy | WEE1 | Decoy | 0 | -8.68329 | -8.97 | -3.97 | -11.512045 | 113,875 |
Cc1ccc2[nH]c(=O)c3cc(C(=O)N(C)c4ccccc4F)sc3c2c1 | C04953784_decoy | MK14 | Decoy | 0 | -7.91924 | -4.7 | -1.9 | -3.274027 | 159,730 |
CC(C)[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCC1 | C09886760_decoy | MK14 | Decoy | 0 | -8.58168 | -5.32 | -3.77 | -4.274151 | 163,082 |
COc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@H](C)Oc4ccccc4F)ccc32)c1 | C40527360_decoy | MK14 | Decoy | 0 | -6.1194 | -7.34 | -2.01 | -4.361886 | 178,512 |
COc1cc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O | C13039600_decoy | MK14 | Decoy | 0 | -7.97485 | -5.66 | -3.02 | -4.076693 | 176,009 |
CC(=O)Nc1cc(NC(=O)N2CCC([NH+]3CCCC3)CC2)c(F)cc1F | C66981386_decoy | WEE1 | Decoy | 0 | -7.98548 | -9.01 | -2.04 | -5.191062 | 112,248 |
COc1ccc([C@H]2NCCC3=c4ccccc4=[NH+][C@H]32)cc1COc1ccc(Br)cc1 | C63350181_decoy | WEE1 | Decoy | 0 | -7.87481 | -8.92 | -0.98 | -8.120012 | 116,891 |
COc1cccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N[C@@H](C)CCc2ccccc2)c1 | C03670221_decoy | MK14 | Decoy | 0 | -6.21927 | -5.55 | -2.86 | -3.234345 | 193,128 |
O=C(N[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 | C34900325_decoy | MK14 | Decoy | 0 | -8.79176 | -6.25 | -1.59 | -5.489636 | 183,953 |
CN(CCC/[NH+]=c1\cc(O)oc2ccccc12)C(=O)c1cccc2ccccc12 | C22473001_decoy | MK14 | Decoy | 0 | -4.80249 | -6.25 | -2.21 | -3.525617 | 164,583 |
Cc1ccc2c(c1)=C(CCNC(=O)C1CCN([C@H]3Nn4c(nc5c(c4=O)CCCC5)S3)CC1)C[NH+]=2 | C63743231_decoy | MK14 | Decoy | 0 | -9.43017 | -6.37 | -2.68 | -4.980263 | 168,316 |
CC1(C)CC(NC(=O)N2CC[C@@H]([NH+]3CCCC3)C2)CC(C)(C)[NH2+]1 | C66173777_decoy | CXCR4 | Decoy | 0 | -8.23395 | -6.8 | -1.06 | -6.653476 | 83,130 |
C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)Nc1ccccc1OC(F)F | C16731883_decoy | MK14 | Decoy | 0 | -7.84469 | -4.58 | -1.36 | -3.567768 | 166,245 |
Cc1nnc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1 | C08794680_decoy | MK14 | Decoy | 0 | -7.3118 | -5.76 | -3.25 | -3.769287 | 192,975 |
Cc1cc(C)c(O)c(C2=C3[C@@H](N=N2)C(=O)N(Cc2cccnc2)[C@@H]3c2ccc(Cl)cc2)c1 | C16806320_decoy | MK14 | Decoy | 0 | -7.10234 | -5.89 | -3.85 | -4.29011 | 189,965 |
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(=S)nc(N)c32)cc(OC)c1OC | C08487036_decoy | MK14 | Decoy | 0 | -6.48092 | -5.02 | -2.56 | -3.030645 | 183,042 |
NC(=O)c1ccccc1[N-]C1=NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1 | C39869846_decoy | MK14 | Decoy | 0 | -8.31918 | -8.13 | -1.33 | -6.838211 | 186,602 |
C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 | C32956285_decoy | MK14 | Decoy | 0 | -6.58791 | -5.87 | -2.87 | -3.039436 | 169,596 |
Cc1cc(N)ccc1-c1nc(Cc2ccccc2F)no1 | C44750387_decoy | MK14 | Decoy | 0 | -7.40566 | -5.25 | -0.58 | -3.998113 | 176,505 |
Cc1cccc(OCC(=O)NNC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])c1 | C08073158_decoy | MK14 | Decoy | 0 | -5.67797 | -5.1 | -2.16 | -3.28177 | 191,581 |
Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H]([NH2+][C@@H](C)C56CC7CC(CC(C7)C5)C6)C4=O)cc3)sc2c1 | C08414520_decoy | MK14 | Decoy | 0 | -8.43305 | -5.72 | -2.92 | -3.953553 | 164,924 |
Cc1cc(Br)c(N[C@H]2C(=O)Nc3ccc(C)cc32)c(Br)c1 | C20487311_decoy | MK14 | Decoy | 0 | -7.2076 | -5.94 | -0.77 | -3.316588 | 170,820 |
Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(-c4ccccc4)o3)N(Cc3ccco3)C2=O)cc1 | C39856801_decoy | MK14 | Decoy | 0 | -9.6735 | -6.29 | -3.12 | -5.48379 | 182,056 |
CCCCn1c(NCc2ccccc2Cl)c(/C=C2/SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O | C39851792_decoy | MK14 | Decoy | 0 | -6.73867 | -4.65 | -3.38 | -3.3128 | 180,963 |
CN1CCc2cc([C@H](CNC(=O)c3cc(=O)c4ccccc4o3)[NH+]3CCCCC3)ccc21 | C38671425_decoy | MK14 | Decoy | 0 | -7.63048 | -5.84 | -1.5 | -4.604961 | 179,688 |
Cc1cc(O)c(C[NH+](CC(C)C)CC(C)C)c2c1C(=O)/C(=C\c1cc(Cl)cc3c1OCOC3)O2 | C41513665_decoy | MK14 | Decoy | 0 | -9.91884 | -5.16 | -3.92 | -4.383945 | 187,857 |
CC(=O)c1ccc(NC(=O)[C@H]2CC(O)=Nc3c(C)c(-c4ccc(Cl)cc4)nn32)cc1 | C32072164_decoy | WEE1 | Decoy | 0 | -8.63142 | -10.87 | -2.06 | -12.225182 | 110,950 |
O=C(Cc1cs/c(=N\S(=O)(=O)c2ccc(Cl)cc2)[nH]1)Nc1ccc2oc(=O)ccc2c1 | C13689030_decoy | WEE1 | Decoy | 0 | -9.47349 | -9.5 | -1.52 | -9.272183 | 114,088 |
COc1cc(/C=N/NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)cc(Br)c1O | C40924715_decoy | MK14 | Decoy | 0 | -8.00847 | -3.64 | -2.04 | -3.526952 | 175,964 |
C[C@@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)SC1=Nc2ccccc2[C@H]2CC=NN12 | C38691467_decoy | CXCR4 | Decoy | 0 | -8.36014 | -9.16 | -2.96 | -4.604514 | 85,827 |
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccccc1 | C05062524_decoy | MK14 | Decoy | 0 | -8.83446 | -5.68 | -1.83 | -5.2739 | 190,572 |
COc1ccccc1[C@@H]1N=C(NCCC2=c3ccccc3=[NH+]C2)N[C@@H]2N[C@@H](C)CC(=O)N21 | C63633448_decoy | MK14 | Decoy | 0 | -6.65692 | -7.09 | -2.99 | -4.974892 | 160,717 |
Cc1ccc(CN2C(=O)[C@@](O)([C@@H](C)C(=O)c3ccccc3)c3cc(Cl)ccc32)cc1 | C04555177_decoy | MK14 | Decoy | 0 | -5.60782 | -4.81 | -3.12 | -2.891288 | 185,524 |
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3CSC[NH+]3[C@@]23C(=O)Nc2ccccc23)cc1 | C09232365_decoy | MK14 | Decoy | 0 | -5.39719 | -5.45 | -2.2 | -3.031374 | 170,526 |
CC[NH+]1C[C@H]2[C@@H](c3ccc4c(c3)CC(C)(C)O4)N[C@](CO)(CCO)[C@H]2C1 | C65370832_decoy | CXCR4 | Decoy | 0 | -9.69809 | -7.78 | -3.94 | -4.092181 | 84,533 |
C[C@H](S[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)C(=O)Nc1cc(F)ccc1F | C39937772_decoy | MK14 | Decoy | 0 | -9.23509 | -9.1 | -1.07 | -8.651035 | 161,512 |
CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2[NH3+])cc1 | C38050349_decoy | CXCR4 | Decoy | 0 | -8.19863 | -7.69 | -2.15 | -7.043872 | 84,606 |
CCCCNC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(C)(C)C | C36579581_decoy | MK14 | Decoy | 0 | -7.06941 | -3.92 | -4.33 | -3.470452 | 186,003 |
CCCN1CC(=O)N2[C@H](CC3=c4ccccc4=[NH+][C@H]3[C@H]2c2cc(OC)c(OC)c(OC)c2)C1=O | C63138955_decoy | MK14 | Decoy | 0 | -5.58346 | -4.39 | -2.77 | -2.83383 | 168,563 |
COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 | C09442469_decoy | MK14 | Decoy | 0 | -7.23177 | -2.54 | -3.14 | -2.809105 | 182,878 |
C[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCCc2cc(F)c(F)cc21 | C58457251_decoy | MK14 | Decoy | 0 | -5.54615 | -4.51 | -2.29 | -2.910696 | 171,713 |
O=C([O-])c1cc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)ccc1F | C13262027_decoy | WEE1 | Decoy | 0 | -7.5286 | -10 | -1.19 | -8.400013 | 114,162 |
Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)[C@@H]2C(=O)N(C(N)=O)C(=O)[C@H]2S3)cc1 | C39884081_decoy1 | MK14 | Decoy | 0 | -8.59511 | -5.41 | null | -4.022501 | 192,013 |
CC[C@@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H](CC[C@]4(C)[C@@H]3CC[C@@]4(C)O)[C@]2(C)CC1)C(=O)[O-] | C43743414_decoy | MK14 | Decoy | 0 | -7.9903 | -6.13 | -3.67 | -4.076593 | 179,117 |
Nc1cc(S(=O)(=O)N2CCCCCC2)c(F)cc1F | C19995453_decoy | MK14 | Decoy | 0 | -7.14584 | -5.14 | -1.24 | -3.973828 | 158,928 |
COC(=O)c1c(NC(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)sc2c1CCC2 | C21157939_decoy | WEE1 | Decoy | 0 | -10.2515 | -8.1 | -3.42 | -8.065098 | 113,001 |
COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 | C12371481_decoy | MK14 | Decoy | 0 | -5.84699 | -5.69 | -1.05 | -4.033684 | 181,181 |
CN(C)c1cccc2c1C(=O)C=C[C@@]21CCc2ccc(N(C)C)c3c(N(C)C)ccc1c23 | C01856438_decoy | MK14 | Decoy | 0 | -7.6421 | -5.78 | null | 99 | 172,223 |
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